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1. Inverse design of triblock Janus spheres for self-assembly of complex structures in the crystallization slot via digital alchemy

   https://doi.org/10.1039/d2sm01593e  

   Rivera-Rivera, Luis Y.; Moore, Timothy C.; Glotzer, Sharon C. (April 2023, Soft Matter)

   The digital alchemy framework is an extended ensemble simulation technique that incorporates particle attributes as thermodynamic variables, enabling the inverse design of colloidal particles for desired behavior. Here, we extend the digital alchemy framework for the inverse design of patchy spheres that self-assemble into target crystal structures. To constrain the potentials to non-trivial solutions, we conduct digital alchemy simulations with constant second virial coefficient. We optimize the size, range, and strength of patchy interactions in model triblock Janus spheres to self-assemble the 2D kagome and snub square lattices and the 3D pyrochlore lattice, and demonstrate self-assembly of all three target structures with the designed models. The particles designed for the kagome and snub square lattices assemble into high quality clusters of their target structures, while competition from similar polymorphs lower the yield of the pyrochlore assemblies. We find that the alchemically designed potentials do not always match physical intuition, illustrating the ability of the method to find nontrivial solutions to the optimization problem. We identify a window of second virial coefficients that result in self-assembly of the target structures, analogous to the crystallization slot in protein crystallization. 

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2. Closed-Loop Control of Magnetic Modular Cubes for 2D Self-Assembly

   https://doi.org/10.1109/LRA.2023.3296008  

   Lu, Yitong; Bhattacharjee, Anuruddha; Taylor, Conlan C.; Leclerc, Julien; O'Kane, Jason M.; Kim, MinJun; Becker, Aaron T. (January 2023, IEEE Robotics and Automation Letters)

   Ani Hsieh (Ed.)

   Reconfigurable modular robots can dynamically assemble/disassemble to accomplish the desired task better. Magnetic modular cubes are scalable modular subunits with embedded permanent magnets in a 3D-printed cubic body and can be wirelessly controlled by an external, uniform, timevarying magnetic field. This paper considers the problem of self-assembling these modules into desired 2D polyomino shapes using such magnetic fields. Although the applied magnetic field is the same for each magnetic modular cube, we use collisions with workspace boundaries to rearrange the cubes. We present a closed-loop control method for self-assembling the magnetic modular cubes into polyomino shapes, using computer vision-based feedback with re-planning. Experimental results demonstrate that the proposed closed-loop control improves the success rate of forming 2D user-specified polyominoes compared to an open-loop baseline. We also demonstrate the validity of the approach over changes in length scales, testing with both 10mm edge length cubes and 2.8mm edge length cubes. 

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3. Inverse design of self-assembling colloidal crystals with omnidirectional photonic bandgaps

   https://doi.org/10.1039/C9SM01500K  

   Ma, Yutao; Ferguson, Andrew L (January 2019, Soft Matter)

   Open colloidal lattices possessing omnidirectional photonic bandgaps in the visible or near-visible regime are attractive optical materials the realization of which has remained elusive. We report the use of an inverse design strategy termed landscape engineering that rationally sculpts the free energy self-assembly landscape using evolutionary algorithms to discover anisotropic patchy colloids capable of spontaneously assembling pyrochlore and cubic diamond lattices possessing complete photonic bandgaps. We validate the designs in computer simulations to demonstrate the defect-free formation of these lattices via a two-stage hierarchical assembly mechanism. Our approach demonstrates a principled strategy for the inverse design of self-assembling colloids for the bottom-up fabrication of desired crystal lattices. 

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4. Using Self-Assembling Peptides to Integrate Biomolecules into Functional Supramolecular Biomaterials

   https://doi.org/10.3390/molecules24081450  

   Liu, Renjie; Hudalla, Gregory A. (April 2019, Molecules)

   Throughout nature, self-assembly gives rise to functional supramolecular biomaterials that can perform complex tasks with extraordinary efficiency and specificity. Inspired by these examples, self-assembly is increasingly used to fabricate synthetic supramolecular biomaterials for diverse applications in biomedicine and biotechnology. Peptides are particularly attractive as building blocks for these materials because they are based on naturally derived amino acids that are biocompatible and biodegradable; they can be synthesized using scalable and cost-effective methods, and their sequence can be tailored to encode formation of diverse architectures. To endow synthetic supramolecular biomaterials with functional capabilities, it is now commonplace to conjugate self-assembling building blocks to molecules having a desired functional property, such as selective recognition of a cell surface receptor or soluble protein, antigenicity, or enzymatic activity. This review surveys recent advances in using self-assembling peptides as handles to incorporate biologically active molecules into supramolecular biomaterials. Particular emphasis is placed on examples of functional nanofibers, nanovesicles, and other nano-scale structures that are fabricated by linking self-assembling peptides to proteins and carbohydrates. Collectively, this review highlights the enormous potential of these approaches to create supramolecular biomaterials with sophisticated functional capabilities that can be finely tuned to meet the needs of downstream applications. 

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5. Hard superellipse phases: particle shape anisotropy & curvature

   https://doi.org/10.1039/D1SM01523K  

   Torres-Díaz, Isaac; Hendley, Rachel S.; Mishra, Akhilesh; Yeh, Alex J.; Bevan, Michael A. (February 2022, Soft Matter)

   We report computer simulations of two-dimensional convex hard superellipse particle phases vs. particle shape parameters including aspect ratio, corner curvature, and sidewall curvature. Shapes investigated include disks, ellipses, squares, rectangles, and rhombuses, as well as shapes with non-uniform curvature including rounded squares, rounded rectangles, and rounded rhombuses. Using measures of orientational order, order parameters, and a novel stretched bond orientational order parameter, we systematically identify particle shape properties that determine liquid crystal and crystalline phases including their coarse boundaries and symmetry. We observe phases including isotropic, nematic, tetratic, plastic crystals, square crystals, and hexagonal crystals (including stretched variants). Our results catalog known benchmark shapes, but include new shapes that also interpolate between known shapes. Our results indicate design rules for particle shapes that determine two-dimensional liquid, liquid crystalline, and crystalline microstructures that can be realized via particle assembly. 

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